From 7c2cbadb1dfa2ab43dbf397fe5b72069add6d4c3 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Wed, 14 Dec 2022 15:49:15 +0100 Subject: [PATCH] Introduce force field database for Fist --- data/Fist/UO2/Meis2.ffp | 53 ++++++++++++ data/Fist/UO2/Meis2_k4.ffp | 56 +++++++++++++ data/Fist/UO2/Morelon.ffp | 48 +++++++++++ data/Fist/UO2/UO2-cell_opt.inp | 145 +++++++++++++++++++++++++++++++++ 4 files changed, 302 insertions(+) create mode 100644 data/Fist/UO2/Meis2.ffp create mode 100644 data/Fist/UO2/Meis2_k4.ffp create mode 100644 data/Fist/UO2/Morelon.ffp create mode 100644 data/Fist/UO2/UO2-cell_opt.inp diff --git a/data/Fist/UO2/Meis2.ffp b/data/Fist/UO2/Meis2.ffp new file mode 100644 index 0000000000..921b01143b --- /dev/null +++ b/data/Fist/UO2/Meis2.ffp @@ -0,0 +1,53 @@ + # https://doi.org/10.1016/j.jnucmat.2005.01.001 + # https://doi.org/10.1557/opl.2012.520 + # https://doi.org/10.1103/PhysRevB.85.184103 + &FORCEFIELD + &SHELL O + CORE_CHARGE +1.186267 + SHELL_CHARGE -3.186267 + MASS_FRACTION 0.1 + SPRING [eV*angstrom^-2] 70.824 + MAX_DISTANCE [angstrom] 0.5 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + SHELL_CHARGE +6.84 + MASS_FRACTION 0.01 + SPRING [eV*angstrom^-2] 171.556 + MAX_DISTANCE [angstrom] 0.5 + &END SHELL + &NONBONDED + &BUCK4RANGES + ATOMS O O + A [eV] 20908.03 + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + # POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + # POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + ATOMS O U + A [eV] 844.41 + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + ATOMS U U + A [eV] 0.0 + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD diff --git a/data/Fist/UO2/Meis2_k4.ffp b/data/Fist/UO2/Meis2_k4.ffp new file mode 100644 index 0000000000..629d73d012 --- /dev/null +++ b/data/Fist/UO2/Meis2_k4.ffp @@ -0,0 +1,56 @@ + # https://doi.org/10.1016/j.jnucmat.2005.01.001 + # https://doi.org/10.1557/opl.2012.520 + # https://doi.org/10.1103/PhysRevB.85.184103 + &FORCEFIELD + ZBL_SCATTERING off + &SHELL O + CORE_CHARGE +1.186267 + SHELL_CHARGE -3.186267 + MASS_FRACTION 0.1 + K2_SPRING [eV*angstrom^-2] 70.824 + K4_SPRING [eV*angstrom^-4] 849.888 + MAX_DISTANCE [angstrom] 0.5 + &END SHELL + &SHELL U + CORE_CHARGE -2.84 + SHELL_CHARGE +6.84 + MASS_FRACTION 0.01 + K2_SPRING [eV*angstrom^-2] 171.556 + K4_SPRING [eV*angstrom^-4] 2058.672 + MAX_DISTANCE [angstrom] 0.5 + &END SHELL + &NONBONDED + &BUCK4RANGES + ATOMS O O + A [eV] 20908.03 + B [angstrom^-1] 1/0.129629 + C [eV*angstrom^6] 229.04 + R1 [angstrom] 1.17 + R2 [angstrom] 1.62 + R3 [angstrom] 2.84 + # POLY1 [eV] 4204.472427467161 -7959.112702279119 6021.074988330987 -2270.766871550818 426.319753380798 -31.850801875744 + # POLY2 [eV] 6.734634669569 -6.692698089020 1.656245757939 -0.122636741736 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + ATOMS O U + A [eV] 844.41 + B [angstrom^-1] 1/0.425243 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + ATOMS U U + A [eV] 0.0 + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD diff --git a/data/Fist/UO2/Morelon.ffp b/data/Fist/UO2/Morelon.ffp new file mode 100644 index 0000000000..5a39cf13ae --- /dev/null +++ b/data/Fist/UO2/Morelon.ffp @@ -0,0 +1,48 @@ + # https://doi.org/10.1080/1478643031000091454 + # https://doi.org/10.1557/opl.2012.520 + # https://doi.org/10.1103/PhysRevB.85.184103 + &FORCEFIELD + ZBL_SCATTERING off + &CHARGE + ATOM U + CHARGE +3.227252 + &END CHARGE + &CHARGE + ATOM O + CHARGE -1.613626 + &END CHARGE + &NONBONDED + &BUCK4RANGES + ATOMS O O + A [eV] 11272.6 + B [angstrom^-1] 1/0.1363 + C [eV*angstrom^6] 134.0 + R1 [angstrom] 1.2 + R2 [angstrom] 2.1 + R3 [angstrom] 2.6 + # POLY1 [eV] 479.955320080974 -726.31182326300658189600 437.46708714153984869883 -130.69424768757823118006 19.32441467525360647073 -1.13054550680921504060 + # POLY2 [eV] 42.891690970163 -29.36749918557121222274 6.46231710894909716023 -0.46402483936962076198 + RCUT [angstrom] 10.4 + &END BUCK4RANGES + &WILLIAMS + ATOMS O U + A [eV] 566.498 + B [angstrom^-1] 1/0.42056 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &WILLIAMS + ATOMS U U + A [eV] 0.0 + B [angstrom^-1] 0.0 + C [eV*angstrom^6] 0.0 + RCUT [angstrom] 10.4 + &END WILLIAMS + &END NONBONDED + &SPLINE + EMAX_ACCURACY [hartree] 0.02 + EMAX_SPLINE [hartree] 1.0E4 + EPS_SPLINE [hartree] 1.0E-7 + R0_NB [angstrom] 0.1 + &END SPLINE + &END FORCEFIELD diff --git a/data/Fist/UO2/UO2-cell_opt.inp b/data/Fist/UO2/UO2-cell_opt.inp new file mode 100644 index 0000000000..9bb83538c3 --- /dev/null +++ b/data/Fist/UO2/UO2-cell_opt.inp @@ -0,0 +1,145 @@ +# https://doi.org/10.1557/opl.2012.520 +# https://doi.org/10.1103/PhysRevB.85.184103 + +# UO2 fluorite structure (#225) +@SET system UO2 + +# Relax atoms and cell +@SET run_type cell_opt + +# Select force field parameter file +@SET ff Morelon +@SET ffp_file ${ff}.ffp + +# Use 5x5x5 unit cells +@SET na 5 +@SET nb ${na} +@SET nc ${na} + +@SET project ${system}-${run_type}-${na}x${nb}x${nc}-${ff} + +# Experimental lattice constant +@SET a 5.4682 +@SET b ${a} +@SET c ${a} + +# Set grid size for SPME (approx. 2 points per Angstrom) +@SET ngpa 12*${na} +@SET ngpb ${ngpa} +@SET ngpc ${ngpa} + +# Control print frequency +@SET PF 1 + +&GLOBAL + PREFERRED_DIAG_LIBRARY ScaLAPACK + PRINT_LEVEL low # medium + PROJECT_NAME ${project} + RUN_TYPE ${run_type} +&END GLOBAL + +# Uncomment to restart a run +#&EXT_RESTART +# RESTART_FILE_NAME ${project}-1.restart +#&END EXT_RESTART + +&MOTION + &CELL_OPT + EXTERNAL_PRESSURE [bar] 1.0 + KEEP_ANGLES no + MAX_DR 0.001 + MAX_FORCE 0.0001 + MAX_ITER 200 + OPTIMIZER LBFGS # CG + PRESSURE_TOLERANCE [bar] 2.0 + RMS_DR 0.0003 + RMS_FORCE 0.00003 + TYPE direct_cell_opt + &CG + &LINE_SEARCH + TYPE 2PNT + &END LINE_SEARCH + &END CG + &LBFGS + TRUST_RADIUS 0.1 + &END LBFGS + &END CELL_OPT + &PRINT + &CELL on + &EACH + MD ${PF} + &END EACH + &END CELL + &STRESS on + &EACH + MD ${PF} + &END EACH + &END STRESS + &RESTART on + ADD_LAST NUMERIC + BACKUP_COPIES 0 + &EACH + MD ${PF} + &END EACH + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &STRUCTURE_DATA on + DISTANCE 1 5 + &END STRUCTURE_DATA + &TRAJECTORY on + FORMAT xyz + &EACH + MD ${PF} + &END EACH + &END TRAJECTORY + &END PRINT +&END MOTION + +&FORCE_EVAL + METHOD Fist + STRESS_TENSOR analytical + &MM + @INCLUDE ${ffp_file} + &POISSON + &EWALD + EWALD_TYPE spme + ALPHA [angstrom^-1] 0.35 + GMAX ${ngpa} ${ngpb} ${ngpc} + &END EWALD + &END POISSON + &PRINT + &FF_INFO off + SPLINE_DATA + SPLINE_INFO + &END FF_INFO + &END PRINT + &END MM + &SUBSYS + &CELL + ABC ${a} ${b} ${c} + MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} + &END CELL + &COORD + SCALED + U 0 0 0 UO2 1 + U 0 1/2 1/2 UO2 1 + U 1/2 0 1/2 UO2 1 + U 1/2 1/2 0 UO2 1 + O 1/4 1/4 1/4 UO2 1 + O 3/4 1/4 1/4 UO2 1 + O 1/4 3/4 1/4 UO2 1 + O 3/4 3/4 1/4 UO2 1 + O 1/4 1/4 3/4 UO2 1 + O 3/4 1/4 3/4 UO2 1 + O 1/4 3/4 3/4 UO2 1 + O 3/4 3/4 3/4 UO2 1 + &END COORD + &TOPOLOGY + CONNECTIVITY user + DISABLE_EXCLUSION_LISTS + MULTIPLE_UNIT_CELL ${na} ${nb} ${nc} + PARA_RES off + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL